UCSF

ZINC15924305

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 3rd, 2008 14 No

Popular Name: 1-(3-Chlorophenyl)biguanide hydrochloride 1-(3-Chlorophenyl)biguanide hydr…

Find On: PubMed — Wikipedia — Google

CAS Numbers: , 05/05/13 , 2113-05-5 , 48144-44-1 , 5/5/2113 12:00:00 AM

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.85 5.79 -36.36 7 5 1 102 212.664 3 ↓
Ref Reference (pH 7) 0.98 5.93 -28.51 7 5 1 100 212.664 4 ↓
Mid Mid (pH 6-8) 0.98 5.94 -5.07 6 5 0 98 211.656 4 ↓
Mid Mid (pH 6-8) 0.98 5.83 -7.72 6 5 0 98 211.656 4 ↓
Mid Mid (pH 6-8) 0.98 6.05 -7.11 6 5 0 98 211.656 4 ↓
Mid Mid (pH 6-8) 0.98 5.92 -6.85 6 5 0 98 211.656 4 ↓
Lo Low (pH 4.5-6) 0.85 5.73 -5.48 6 5 0 100 211.656 3 ↓
Lo Low (pH 4.5-6) 0.85 5.67 -33.66 7 5 1 102 212.664 3 ↓
Lo Low (pH 4.5-6) 0.85 4.92 -30.62 7 5 1 102 212.664 3 ↓
Lo Low (pH 4.5-6) 0.85 5.18 -5.16 6 5 0 100 211.656 3 ↓
Lo Low (pH 4.5-6) 0.85 5.41 -100.26 8 5 2 104 213.672 3 ↓
Lo Low (pH 4.5-6) 0.85 5.48 -9.68 6 5 0 100 211.656 3 ↓

Vendor Notes

Note Type Comments Provided By
biological_use Psychostimulant ZereneX Building Blocks
Melting_Point 191-194? Alfa-Aesar
Melting_Point 191-194° Alfa-Aesar
mechanism Potent selective serotonin 5-HT3 receptor agonist IBScreen Bioactives
biological_use Psychostimulant IBScreen Bioactives IBScreen Bioactives
mechanism Selective 5-HT3 receptor agonist ZereneX Building Blocks
biological_use Tranquilizer IBScreen Bioactives

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
5HT3A-5-E Serotonin 3a (5-HT3a) Receptor (cluster #5 Of 5), Eukaryotic Eukaryotes 18 0.77 Binding ≤ 10μM
5HT3B-2-E Serotonin 3b (5-HT3b) Receptor (cluster #2 Of 4), Eukaryotic Eukaryotes 18 0.77 Binding ≤ 10μM
5HT3C-2-E Serotonin 3c (5-HT3c) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 18 0.77 Binding ≤ 10μM
5HT3D-2-E Serotonin 3d (5-HT3d) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 18 0.77 Binding ≤ 10μM
5HT3E-2-E Serotonin 3e (5-HT3e) Receptor (cluster #2 Of 2), Eukaryotic Eukaryotes 18 0.77 Binding ≤ 10μM
5HT3A-1-E Serotonin 3a (5-HT3a) Receptor (cluster #1 Of 1), Eukaryotic Eukaryotes 800 0.61 Functional ≤ 10μM
Z50425-7-O Plasmodium Falciparum (cluster #7 Of 22), Other Other 5012 0.53 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
5HT3A_HUMAN P46098 Serotonin 3a (5-HT3a) Receptor, Human 17 0.78 Binding ≤ 1μM
5HT3B_HUMAN O95264 Serotonin 3b (5-HT3b) Receptor, Human 17 0.78 Binding ≤ 1μM
5HT3C_HUMAN Q8WXA8 Serotonin 3c (5-HT3c) Receptor, Human 17 0.78 Binding ≤ 1μM
5HT3D_HUMAN Q70Z44 Serotonin 3d (5-HT3d) Receptor, Human 17 0.78 Binding ≤ 1μM
5HT3E_HUMAN A5X5Y0 Serotonin 3e (5-HT3e) Receptor, Human 17 0.78 Binding ≤ 1μM
5HT3A_HUMAN P46098 Serotonin 3a (5-HT3a) Receptor, Human 17 0.78 Binding ≤ 10μM
5HT3B_HUMAN O95264 Serotonin 3b (5-HT3b) Receptor, Human 17 0.78 Binding ≤ 10μM
5HT3C_HUMAN Q8WXA8 Serotonin 3c (5-HT3c) Receptor, Human 17 0.78 Binding ≤ 10μM
5HT3D_HUMAN Q70Z44 Serotonin 3d (5-HT3d) Receptor, Human 17 0.78 Binding ≤ 10μM
5HT3E_HUMAN A5X5Y0 Serotonin 3e (5-HT3e) Receptor, Human 17 0.78 Binding ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 5011.87234 0.53 Functional ≤ 10μM
5HT3A_MOUSE P23979 Serotonin 3a (5-HT3a) Receptor, Mouse 800 0.61 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Ligand-gated ion channel transport

Analogs ( Draw Identity 99% 90% 80% 70% )